1-[(3,4-difluorophenyl)methyl]-N-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-2-oxopyridine-3-carboxamide

C21H21F2N5O3 — CID 70881510

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccnc(NCCCNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
InChIInChI=1S/C21H21F2N5O3/c1-31-18-7-10-26-21(27-18)25-9-3-8-24-19(29)15-4-2-11-28(20(15)30)13-14-5-6-16(22)17(23)12-14/h2,4-7,10-12H,3,8-9,13H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyUBYWZZCYMQEHBQ-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.21
Rot. Bonds9

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-2-oxopyridine-3-carboxamide (PubChem CID 70881510) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-2-oxopyridine-3-carboxamide
PubChem CID70881510
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccnc(NCCCNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
InChIInChI=1S/C21H21F2N5O3/c1-31-18-7-10-26-21(27-18)25-9-3-8-24-19(29)15-4-2-11-28(20(15)30)13-14-5-6-16(22)17(23)12-14/h2,4-7,10-12H,3,8-9,13H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyUBYWZZCYMQEHBQ-UHFFFAOYSA-N
XLogP2.21
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US9205085, Msx-201
CID 58757235
5-Pyrimidinecarboxamide, 2-amino-4-methoxy-N-(2-(methyl(phenylmethyl)amino)ethyl)-
CID 3055415
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
CID 23626164
US9205085, Msx-200
CID 58757230
1-[(3,4-difluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
CID 59362387
1-[(3,4-difluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pent-2-ynyl]-2-oxopyridine-3-carboxamide
CID 59362434
US10343992, Example 149
CID 122590424
5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
CID 134185439
US11203600, Example 237
CID 142476119
US10894788, Example 59
CID 148825860
N-(4-methoxypyrimidin-2-yl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883909
US11033539, Cpd. No. 4-27
CID 162370202

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-2-oxopyridine-3-carboxamide (CID 70881510) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-2-oxopyridine-3-carboxamide is COc1ccnc(NCCCNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-2-oxopyridine-3-carboxamide?
The InChIKey is UBYWZZCYMQEHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-31-18-7-10-26-21(27-18)25-9-3-8-24-19(29)15-4-2-11-28(20(15)30)13-14-5-6-16(22)17(23)12-14/h2,4-7,10-12H,3,8-9,13H2,1H3,(H,24,29)(H,25,26,27).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-2-oxopyridine-3-carboxamide has a molecular weight of 429.43 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 70881510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).